Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C₃₄H₄₁N₇O₄ — CID 58026523

About Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58026523) has the molecular formula C₃₄H₄₁N₇O₄ and a molecular weight of 611.75 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 58026523
• Molecular Formula: C₃₄H₄₁N₇O₄
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.32
• IUPAC Name: tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CN1CCCC(CNC(=O)c2cccc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)C1
• InChI: InChI=1S/C34H41N7O4/c1-34(2,3)45-33(44)41-16-8-12-25(41)21-40-15-7-9-22(20-40)18-36-30(42)26-13-6-14-27-29(26)38-32(37-27)39-31(43)28-17-23-10-4-5-11-24(23)19-35-28/h4-6,10-11,13-14,17,19,22,25H,7-9,12,15-16,18,20-21H2,1-3H3,(H,36,42)(H2,37,38,39,43)/t22?,25-/m1/s1
• InChIKey: GCMDLMOJPHUBLN-NRWPOFLRSA-N
• XLogP: 5.20
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 58026523) is tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1CN1CCCC(CNC(=O)c2cccc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)C1.

What is the InChIKey of Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is GCMDLMOJPHUBLN-NRWPOFLRSA-N. The full InChI is InChI=1S/C34H41N7O4/c1-34(2,3)45-33(44)41-16-8-12-25(41)21-40-15-7-9-22(20-40)18-36-30(42)26-13-6-14-27-29(26)38-32(37-27)39-31(43)28-17-23-10-4-5-11-24(23)19-35-28/h4-6,10-11,13-14,17,19,22,25H,7-9,12,15-16,18,20-21H2,1-3H3,(H,36,42)(H2,37,38,39,43)/t22?,25-/m1/s1.

What are the key properties of Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?

Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R)-2-[[3-[[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58026523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58026523 — identifiers, structure, computed properties (public domain)

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